N-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide

C23H35IN6O — CID 109483302

IUPACN-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/Cc1cccc(NC(=O)Cn2cccn2)c1)NCC.I
InChIInChI=1S/C23H34N6O.HI/c1-4-6-7-8-9-15-28(3)23(24-5-2)25-18-20-12-10-13-21(17-20)27-22(30)19-29-16-11-14-26-29;/h4,10-14,16-17H,1,5-9,15,18-19H2,2-3H3,(H,24,25)(H,27,30);1H
InChIKeyNDORCMMLKLVJOZ-UHFFFAOYSA-N
MW538.48 g/mol
LogP4.28
Rot. Bonds12

About N-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide

N-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide (PubChem CID 109483302) has the molecular formula C23H35IN6O and a molecular weight of 538.48 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
PubChem CID109483302
Molecular FormulaC23H35IN6O
Molecular Weight538.48 g/mol
Exact Mass538.19
IUPAC NameN-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/Cc1cccc(NC(=O)Cn2cccn2)c1)NCC.I
InChIInChI=1S/C23H34N6O.HI/c1-4-6-7-8-9-15-28(3)23(24-5-2)25-18-20-12-10-13-21(17-20)27-22(30)19-29-16-11-14-26-29;/h4,10-14,16-17H,1,5-9,15,18-19H2,2-3H3,(H,24,25)(H,27,30);1H
InChIKeyNDORCMMLKLVJOZ-UHFFFAOYSA-N
XLogP4.28
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.48
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 109499514
N-[3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 109497768
N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111128460
2-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 109483588
N-[3-[[[ethylamino(propylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111227181
N-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111905523
3-ethyl-1-methyl-1-pent-4-enyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 109495952
N-[3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111134217
N-[3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 110942900
N-[3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111648873
N-[3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111605820
3-ethyl-1-methyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109496509

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?
The IUPAC name of N-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide (CID 109483302) is N-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide.
What is the SMILES notation for N-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?
The canonical SMILES for N-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide is C=CCCCCCN(C)/C(=N/Cc1cccc(NC(=O)Cn2cccn2)c1)NCC.I.
What is the InChIKey of N-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?
The InChIKey is NDORCMMLKLVJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O.HI/c1-4-6-7-8-9-15-28(3)23(24-5-2)25-18-20-12-10-13-21(17-20)27-22(30)19-29-16-11-14-26-29;/h4,10-14,16-17H,1,5-9,15,18-19H2,2-3H3,(H,24,25)(H,27,30);1H.
What are the key properties of N-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?
N-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide has a molecular weight of 538.48 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide is sourced from PubChem (CID 109483302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).